CID 3005900

3-chloro-4'-isopropylthiobenzanilide

Structural Information

Molecular Formula
C16H16ClNS
SMILES
CC(C)C1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H16ClNS/c1-11(2)12-6-8-15(9-7-12)18-16(19)13-4-3-5-14(17)10-13/h3-11H,1-2H3,(H,18,19)
InChIKey
OPYWNDMUQDJYST-UHFFFAOYSA-N
Compound name
3-chloro-N-(4-propan-2-ylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.06918 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07646 164.0
[M+Na]+ 312.05840 171.5
[M-H]- 288.06190 170.8
[M+NH4]+ 307.10300 180.9
[M+K]+ 328.03234 164.8
[M+H-H2O]+ 272.06644 157.7
[M+HCOO]- 334.06738 177.1
[M+CH3COO]- 348.08303 202.7
[M+Na-2H]- 310.04385 164.4
[M]+ 289.06863 166.3
[M]- 289.06973 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.